CAS RN: 929095-36-3
(R)-Methyl 5-(2-nitro-5-(pivaloyloxyMethyl)phenylaMino)-3-(1-(2-(trifluoroMethyl)phenyl)ethoxy)thiophene-2-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250419 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS929095-36-3
- Purity/Analytical Methods: >99.0%
929095-36-3 / methyl 5-[5-(2,2-dimethylpropanoyloxymethyl)-2-nitroanilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
Basic Information
CAS
929095-36-3
Multi CAS
Yes
Molecular Formula
C27F3H27N2O7S
Molecular Weight
580.600000
Exact Mass
580.149107
InChI
InChI=1S/C27H27F3N2O7S/c1-15(17-8-6-7-9-18(17)27(28,29)30)39-21-13-22(40-23(21)24(33)37-5)31-19-12-16(10-11-20(19)32(35)36)14-38-25(34)26(2,3)4/h6-13,15,31H,14H2,1-5H3/t15-/m1/s1
InChIKey
HHSSESJKGVKCQD-OAHLLOKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
1
Molar refractivity
141.78
TPSA
117
LogP / Solubility
WLOGP
7.43
MLOGP
6.59
XLogP3
7.9
Consensus LogP
7.31
Log S (ESOL)
-7.84
Class (ESOL)
Insoluble
Log S (Ali)
-9.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.98
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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